Jump to main content
Jump to site search

Issue 21, 2010
Previous Article Next Article

Parameter-free calculations of X-ray spectra with FEFF9

Author affiliations


We briefly review our implementation of the real-space Green's function (RSGF) approach for calculations of X-ray spectra, focusing on recently developed parameter free models for dominant many-body effects. Although the RSGF approach has been widely used both for near edge (XANES) and extended (EXAFS) ranges, previous implementations relied on semi-phenomenological methods, e.g., the plasmon-pole model for the self-energy, the final-state rule for screened core hole effects, and the correlated Debye model for vibrational damping. Here we describe how these approximations can be replaced by efficient ab initio models including a many-pole model of the self-energy, inelastic losses and multiple-electron excitations; a linear response approach for the core hole; and a Lanczos approach for Debye–Waller effects. We also discuss the implementation of these models and software improvements within the FEFF9 code, together with a number of examples.

Graphical abstract: Parameter-free calculations of X-ray spectra with FEFF9

Back to tab navigation

Publication details

The article was received on 15 Dec 2009, accepted on 27 Apr 2010 and first published on 06 May 2010

Article type: Perspective
DOI: 10.1039/B926434E
Phys. Chem. Chem. Phys., 2010,12, 5503-5513

  •   Request permissions

    Parameter-free calculations of X-ray spectra with FEFF9

    J. J. Rehr, J. J. Kas, F. D. Vila, M. P. Prange and K. Jorissen, Phys. Chem. Chem. Phys., 2010, 12, 5503
    DOI: 10.1039/B926434E

Search articles by author